GENERAL INFO

Title: 000241591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.80237522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2412 1.0972 -2.9160 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7227 -114.1985 -140.9335 -1.3728 -11.3362 3.3313

JOB |

Energies

Energy Value Units
SCF Done: -1035.80232933 Eh
Zero-point correction 0.354544 Eh
Thermal correction to Energy 0.379229 Eh
Thermal correction to Enthalpy 0.380174 Eh
Thermal correction to Gibbs Free Energy 0.295373 Eh
Sum of electronic and zero-point Energies -1035.447786 Eh
Sum of electronic and thermal Energies -1035.423100 Eh
Sum of electronic and thermal Enthalpies -1035.422156 Eh
Sum of electronic and thermal Free Energies -1035.506956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9751 -2.5355 -3.1437 4.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3574 -116.3795 -136.1754 -1.4795 14.9852 -3.1832

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